(2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-17-yl 2,5-dioxopyrrolidin-1-yl butanedioate

• ChemBase ID: 213251
• Molecular Formular: C29H37NO8
• Molecular Mass: 527.60598
• Monoisotopic Mass: 527.25191715
• SMILES: [C@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)[C@@H](C1)OC(=O)CCC(=O)ON1C(=O)CCC1=O)CCC2C(=O)C)C
• Canonical SMILES: O=C(O[C@@H]1C[C@@]2(C)C(C3C1[C@@]1(C)CCC(=O)C=C1CC3)CCC2C(=O)C)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H37NO8/c1-16(31)20-6-7-21-19-5-4-17-14-18(32)12-13-28(17,2)27(19)22(15-29(20,21)3)37-25(35)10-11-26(36)38-30-23(33)8-9-24(30)34/h14,19-22,27H,4-13,15H2,1-3H3/t19?,20?,21?,22-,27?,28+,29-/m1/s1
• InChIKey: AKEJUQGOAIWLDQ-CUFMNMLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl 2,5-dioxopyrrolidin-1-yl butanedioate
• IUPAC Traditional name: (2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl 2,5-dioxopyrrolidin-1-yl butanedioate

Database IDs

• PubChem SID: 164269161
• PubChem CID: 16404952

CALCULATED PROPERTIES

• Acid pKa: 17.680338
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.475413
• LogD (pH = 7.4): 2.475413
• Log P: 2.475413
• Molar Refractivity: 134.8964 cm^3
• Polarizability: 53.321438 Å^3
• Polar Surface Area: 124.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds